ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C21H32IN3O2 — CID 111155541

IUPACethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)CCC2)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C21H31N3O2.HI/c1-3-22-21(24-12-10-18(11-13-24)20(25)26-4-2)23-15-16-8-9-17-6-5-7-19(17)14-16;/h8-9,14,18H,3-7,10-13,15H2,1-2H3,(H,22,23);1H
InChIKeySCOATJQBONYDJA-UHFFFAOYSA-N
MW485.41 g/mol
LogP3.53
Rot. Bonds5

About ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111155541) has the molecular formula C21H32IN3O2 and a molecular weight of 485.41 g/mol. Its IUPAC name is ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111155541
Molecular FormulaC21H32IN3O2
Molecular Weight485.41 g/mol
Exact Mass485.15
IUPAC Nameethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\Cc1ccc2c(c1)CCC2)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C21H31N3O2.HI/c1-3-22-21(24-12-10-18(11-13-24)20(25)26-4-2)23-15-16-8-9-17-6-5-7-19(17)14-16;/h8-9,14,18H,3-7,10-13,15H2,1-2H3,(H,22,23);1H
InChIKeySCOATJQBONYDJA-UHFFFAOYSA-N
XLogP3.53
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[N-(2,3-dihydro-1H-inden-5-ylmethyl)-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155540
ethyl 1-[N-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155022
ethyl 1-[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154741
ethyl 1-[N'-[(3-bromophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155279
ethyl 1-[N-ethyl-N'-[(4-methoxy-3-methylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111157577
ethyl 1-[N'-[(4-bromo-3-fluorophenyl)methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate
CID 111156369
ethyl 1-[N-ethyl-N'-[[3-(methoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111154920
ethyl 1-[N-ethyl-N'-[(2-piperidin-1-yl-4-pyridinyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111154857
ethyl 1-[N-ethyl-N'-[[4-(phenylmethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157016
ethyl 1-[N-ethyl-N'-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156611
ethyl 1-[N'-[[2-(dimethylamino)-4-pyridinyl]methyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156176
ethyl 1-[N-ethyl-N'-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157345

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111155541) is ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1ccc2c(c1)CCC2)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is SCOATJQBONYDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2.HI/c1-3-22-21(24-12-10-18(11-13-24)20(25)26-4-2)23-15-16-8-9-17-6-5-7-19(17)14-16;/h8-9,14,18H,3-7,10-13,15H2,1-2H3,(H,22,23);1H.
What are the key properties of ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 485.41 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-(2,3-dihydro-1H-inden-5-ylmethyl)-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111155541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).